5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

C22H24ClN5O3 — CID 137415894

IUPAC5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOc1cncc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c1
InChIInChI=1S/C22H24ClN5O3/c1-30-14-7-13(9-24-11-14)10-25-12-17-26-16-8-15(23)19-18(20(16)31-17)22(28-21(29)27-19)5-3-2-4-6-22/h7-9,11,25H,2-6,10,12H2,1H3,(H2,27,28,29)
InChIKeyRZOCFOSQLRKLCI-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.47
Rot. Bonds5

About 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one

5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (PubChem CID 137415894) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.

Molecular Properties

Compound Name5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
PubChem CID137415894
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one
SMILESCOc1cncc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c1
InChIInChI=1S/C22H24ClN5O3/c1-30-14-7-13(9-24-11-14)10-25-12-17-26-16-8-15(23)19-18(20(16)31-17)22(28-21(29)27-19)5-3-2-4-6-22/h7-9,11,25H,2-6,10,12H2,1H3,(H2,27,28,29)
InChIKeyRZOCFOSQLRKLCI-UHFFFAOYSA-N
XLogP4.47
TPSA101.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The IUPAC name of 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one (CID 137415894) is 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one.
What is the SMILES notation for 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The canonical SMILES for 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is COc1cncc(CNCc2nc3cc(Cl)c4c(c3o2)C2(CCCCC2)NC(=O)N4)c1.
What is the InChIKey of 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
The InChIKey is RZOCFOSQLRKLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-30-14-7-13(9-24-11-14)10-25-12-17-26-16-8-15(23)19-18(20(16)31-17)22(28-21(29)27-19)5-3-2-4-6-22/h7-9,11,25H,2-6,10,12H2,1H3,(H2,27,28,29).
What are the key properties of 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one?
5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one has a molecular weight of 441.92 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[(5-methoxy-3-pyridinyl)methylamino]methyl]spiro[6,8-dihydro-[1,3]oxazolo[5,4-f]quinazoline-9,1'-cyclohexane]-7-one is sourced from PubChem (CID 137415894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).